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polypy

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Description

Python script to analyze (shortest-path) rings in structures read from xyz-files. It can be useful for example to identify defects in crystal structures or molecules.

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Features

  • Shortest-path ring search using Franzblau statistics [Phys. Rev. B 44, 4925]
  • Output structures marked for visualization (see screenshots)
  • detect subgraphs; defect clusters; atom chains; neighbor shells
  • Progress bars!

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Additional Project Details

User Interface

Command-line, Console/Terminal

Programming Language

Python, Unix Shell

Registered

2010-10-11
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